Open Emma-Manners opened 4 years ago
Hi Emma,
First issue: Can you try how the labels look using this sketcher? https://lifescience.opensource.epam.com/ketcher/demo.html
Second issue: 2020.09 RDKit release will include a new CIP calculator that improves some issues when calculating the chiral centers. We can check to upgrade the version in Beaker when they release the fix.
Re. first issue. One of the stereo labels is different when I use the Sketcher above vs. Draw a Structure in ChEMBL. The Sketcher stereo matches the prescribing information/G-SRS.
Second issue: Sounds good!
This display is great but I have a couple of queries:
Occasionally the label is not displayed at the chiral centre
In one case there is a mismatch between the ChEMBL chirality label versus prescribing information/G-SRS, I'm not sure why though.
https://www.accessdata.fda.gov/drugsatfda_docs/label/2008/021779s006lbl.pdf
https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL488025/